N-({1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 548187
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: n1c(scc1CN1CC(=CCC1)CNC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N3OS/c1-14(22)19-10-15-6-5-9-21(11-15)12-17-13-23-18(20-17)16-7-3-2-4-8-16/h2-4,6-8,13H,5,9-12H2,1H3,(H,19,22)
• InChIKey: RWTSWVXYAWVDNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-({1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.445489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53816354
• LogD (pH = 7.4): 1.8669934
• Log P: 1.9985844
• 摩尔折射率: 104.6511 cm^3
• 极化性: 36.71657 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.91
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5